[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

C24H38N2O7 — CID 139562896

IUPAC[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)OCC1CC1)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C24H38N2O7/c1-9-19(30-8)22(33-17(6)27)21(25-7)23(28)26-15(4)24(29)32-16(5)20(12-14(2)3)31-13-18-10-11-18/h9,14-16,18,20H,7,10-13H2,1-6,8H3,(H,26,28)/b19-9+,22-21+/t15-,16-,20+/m0/s1
InChIKeyYBEZQWVDPLMWRA-WHXHGDMTSA-N
MW466.58 g/mol
LogP3.29
Rot. Bonds14

About [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate

[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (PubChem CID 139562896) has the molecular formula C24H38N2O7 and a molecular weight of 466.58 g/mol. Its IUPAC name is [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
PubChem CID139562896
Molecular FormulaC24H38N2O7
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Name[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)OCC1CC1)=C(OC(C)=O)\C(=C/C)OC
InChIInChI=1S/C24H38N2O7/c1-9-19(30-8)22(33-17(6)27)21(25-7)23(28)26-15(4)24(29)32-16(5)20(12-14(2)3)31-13-18-10-11-18/h9,14-16,18,20H,7,10-13H2,1-6,8H3,(H,26,28)/b19-9+,22-21+/t15-,16-,20+/m0/s1
InChIKeyYBEZQWVDPLMWRA-WHXHGDMTSA-N
XLogP3.29
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate (CID 139562896) is [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate.
What is the SMILES notation for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The canonical SMILES for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is C=N/C(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](CC(C)C)OCC1CC1)=C(OC(C)=O)\C(=C/C)OC.
What is the InChIKey of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
The InChIKey is YBEZQWVDPLMWRA-WHXHGDMTSA-N. The full InChI is InChI=1S/C24H38N2O7/c1-9-19(30-8)22(33-17(6)27)21(25-7)23(28)26-15(4)24(29)32-16(5)20(12-14(2)3)31-13-18-10-11-18/h9,14-16,18,20H,7,10-13H2,1-6,8H3,(H,26,28)/b19-9+,22-21+/t15-,16-,20+/m0/s1.
What are the key properties of [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate?
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate has a molecular weight of 466.58 g/mol, XLogP of 3.29, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[[(2E,4E)-3-acetyloxy-4-methoxy-2-(methylideneamino)hexa-2,4-dienoyl]amino]propanoate is sourced from PubChem (CID 139562896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).